20834598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 23 23 24 25 25 26 26 27 20 27 10 11 6 10 30 8 11 31 7 28 29 13 14 10 15 11 16 17 18 19 23 21 33 22 34 20 32 18 35 19 36 37 38 25 24 39 24 40 41 42 43 44 26 45 27 46 47 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 8 5 10 15 20 32 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 6.4347 2.866 2.866 3.732 4.5981 2.866 2.866 4.5981 3.732 3.732 3.732 3.732 3.732 2 5.4641 2.866 4.5981 2.866 4.5981 6.3301 3.732 2 3.732 2.866 7.2437 7.9128 7.4128 2.2554 2.654 4.269 5.135 5.4641 4.269 1.4631 2.3291 5.135 2.3291 5.135 4.269 1.4631 3.112 3.732 4.352 2.866 7.3726 8.5294 7.665 -0.7445 0.25 -0.75 1.75 -0.75 2.25 3.25 0.25 -2.25 0.75 -1.25 -4.25 3.75 3.75 0.75 -2.75 -2.75 -3.75 -3.75 0.25 4.75 4.75 -5.25 5.25 0.6567 -0.0864 -0.9524 2.3577 1.6674 2.06 -1.06 1.37 3.44 3.44 -2.44 -2.44 -4.06 -4.06 5.06 5.06 -5.25 -5.87 -5.25 5.87 1.2632 -0.0216 -1.5188 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 9 12 12 13 14 16 17 20 21 22 25 26 20 27 13 14 16 17 18 19 21 22 18 19 25 24 24 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300000000000000000000000000000012000000030600000000000000001D000001E00100000000C0CE19806320482C004408802AD52D0008208002422000888818E0CC80C663284B53B963928E4C61188A9C79888008E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-1-(benzylcarbamoyl)-2-(2-furyl)vinyl]-4-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-1-(2-furanyl)-3-oxo-3-[(phenylmethyl)amino]prop-1-en-2-yl]-4-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(<I>Z</I>)-3-(benzylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-3-(benzylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-1-(furan-2-yl)-3-oxidanylidene-3-[(phenylmethyl)amino]prop-1-en-2-yl]-4-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-1-(benzylcarbamoyl)-2-(2-furyl)vinyl]-4-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H20N2O3/c1-16-9-11-18(12-10-16)21(25)24-20(14-19-8-5-13-27-19)22(26)23-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,23,26)(H,24,25)/b20-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LERGEFLTWMIBSK-ZHZULCJRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.14739250 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H20N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)NCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.14739250 27 0 0 0 1 1 0 0 1 -1